ergo
integrals_2el_K_kernel.h
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1 /* Ergo, version 3.8, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2019 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
4  * and Anastasia Kruchinina.
5  *
6  * This program is free software: you can redistribute it and/or modify
7  * it under the terms of the GNU General Public License as published by
8  * the Free Software Foundation, either version 3 of the License, or
9  * (at your option) any later version.
10  *
11  * This program is distributed in the hope that it will be useful,
12  * but WITHOUT ANY WARRANTY; without even the implied warranty of
13  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14  * GNU General Public License for more details.
15  *
16  * You should have received a copy of the GNU General Public License
17  * along with this program. If not, see <http://www.gnu.org/licenses/>.
18  *
19  * Primary academic reference:
20  * Ergo: An open-source program for linear-scaling electronic structure
21  * calculations,
22  * Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
23  * Kruchinina,
24  * SoftwareX 7, 107 (2018),
25  * <http://dx.doi.org/10.1016/j.softx.2018.03.005>
26  *
27  * For further information about Ergo, see <http://www.ergoscf.org>.
28  */
29 
38 #ifndef INTEGRALS_2EL_K_KERNEL_HEADER
39 #define INTEGRALS_2EL_K_KERNEL_HEADER
40 
41 #include "integral_info.h"
42 #include "csr_matrix.h"
43 #include "organize_distrs.h"
44 #include "integrals_2el_utils.h"
45 
46 int
48  const JK::ExchWeights & CAM_params,
49  int maxNoOfMonomials,
50  csr_matrix_struct* K_CSR_shared, // NULL if not used
51  ResultMatContrib* resultMatContrib, // NULL if not used
52  const csr_matrix_struct* dens_CSR,
53  int symmetryFlag,
54  const distr_org_struct & distr_org_struct_1,
55  const distr_org_struct & distr_org_struct_2,
56  int interactionWithSelf,
57  ergo_real threshold,
58  JK_contribs_buffer_struct* bufferStructPtr,
59  int use_multipole_screening_for_clusters,
60  ergo_real boxDistance);
61 
62 #endif
csr_matrix_struct::symmetryFlag
int symmetryFlag
Definition: csr_matrix.h:54
basis_func_pair_struct::index_2
int index_2
Definition: organize_distrs.h:84
template_blas_sqrt
Treal template_blas_sqrt(Treal x)
IntegralInfo::GetMMLimitTable
const MMLimitTable & GetMMLimitTable() const
Definition: integral_info.h:110
JK_contribs_buffer_struct::summedIntegralList
ergo_real * summedIntegralList
Definition: integrals_2el_utils.h:86
pi.h
Constants for the number pi and some related numbers like sqrt(pi).
csr_matrix.h
Compressed sparse row (CSR) matrix functionality.
distr_org_struct
Definition: organize_distrs.h:121
distr_org_struct::basisFuncList
std::vector< int > basisFuncList
Definition: organize_distrs.h:129
abcd_struct::c
int c
Definition: integrals_2el_boxed.cc:53
ergo_real
double ergo_real
Definition: realtype.h:69
distr_org_struct::batchList
std::vector< batch_struct > batchList
Definition: organize_distrs.h:125
csr_matrix_row_struct::noOfElementsInRow
long noOfElementsInRow
Definition: csr_matrix.h:46
distr_group_struct
Definition: organize_distrs.h:51
abcd_struct::idx1
int idx1
Definition: integrals_2el_boxed.cc:56
ergo_CSR_get_element_inline
static ergo_real ergo_CSR_get_element_inline(const csr_matrix_struct *csr, int row, int col)
Definition: integrals_2el_K_kernel.cc:68
abcd_struct::d
int d
Definition: integrals_2el_boxed.cc:53
abcd_struct::a
int a
Definition: integrals_2el_boxed.cc:53
ResultMatContrib::addContrib
void addContrib(int row, int col, ergo_real value)
Definition: integrals_2el_utils.cc:67
JK_contribs_buffer_struct::partial_dmat_2
ergo_real * partial_dmat_2
Definition: integrals_2el_utils.h:90
batch_struct::basisFuncPairListIndex
int basisFuncPairListIndex
Definition: organize_distrs.h:107
distr_group_struct::centerCoords
ergo_real centerCoords[3]
Definition: organize_distrs.h:55
template_blas_fabs
Treal template_blas_fabs(Treal x)
distr_org_struct::groupList
std::vector< distr_group_struct > groupList
Definition: organize_distrs.h:123
basis_func_pair_struct::index_2_mod
int index_2_mod
Definition: organize_distrs.h:86
distr_org_struct::clusterList
std::vector< cluster_struct > clusterList
Definition: organize_distrs.h:124
cluster_struct
Definition: organize_distrs.h:72
basis_func_pair_struct::index_inbox_2
int index_inbox_2
Definition: organize_distrs.h:88
IntegralInfo::monomial_info
monomial_info_struct monomial_info
Definition: integral_info.h:105
get_K_contribs_from_2_interacting_boxes
int get_K_contribs_from_2_interacting_boxes(const IntegralInfo &integralInfo, const JK::ExchWeights &CAM_params, int maxNoOfMonomials, csr_matrix_struct *K_CSR_shared, ResultMatContrib *resultMatContrib, const csr_matrix_struct *dens_CSR, int symmetryFlag, const distr_org_struct &distr_org_struct_1, const distr_org_struct &distr_org_struct_2, int interactionWithSelf, ergo_real threshold, JK_contribs_buffer_struct *bufferStructPtr, int use_multipole_screening_for_clusters, ergo_real boxDistance)
Definition: integrals_2el_K_kernel.cc:96
monomial_info_struct::no_of_monomials_list
int no_of_monomials_list[MONOMIAL_N_MAX+1]
Definition: monomial_info.h:61
csr_matrix_row_struct::firstElementIndex
long firstElementIndex
Definition: csr_matrix.h:47
distr_org_struct::spMatCountList
std::vector< int > spMatCountList
Definition: organize_distrs.h:131
JK_contribs_buffer_struct::partial_K_2
ergo_real * partial_K_2
Definition: integrals_2el_utils.h:92
integrals_2el_util_funcs.h
Code for utility functions used by 2-electron integral computation (i.e. computation of J and K matri...
distr_org_struct::spMatIdxList
std::vector< int > spMatIdxList
Definition: organize_distrs.h:132
get_related_integrals_hermite
int get_related_integrals_hermite(const IntegralInfo &integralInfo, const JK::ExchWeights &paramsCAM, int n1max, int noOfMonomials_1, int n2max, int noOfMonomials_2, ergo_real dx0, ergo_real dx1, ergo_real dx2, ergo_real alpha0, ergo_real resultPreFactor, ergo_real *primitiveIntegralList)
Definition: integrals_hermite.cc:53
IntegralInfo
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:94
csr_matrix_struct::n
int n
Definition: csr_matrix.h:52
cluster_struct::noOfGroups
int noOfGroups
Definition: organize_distrs.h:76
abcd_struct::b
int b
Definition: integrals_2el_boxed.cc:53
set_abcd_list_item_macro
#define set_abcd_list_item_macro(i, A, B, C, D, v, i1, i2)
Definition: integrals_2el_K_kernel.cc:92
integrals_2el_utils.h
Code for various utilities used by 2-electron integral computation (i.e. computation of J and K matri...
ergo_csr_find_index_inline
static int ergo_csr_find_index_inline(const csr_matrix_struct *csr, int row, int col)
Definition: integrals_2el_K_kernel.cc:46
csr_matrix_struct
Definition: csr_matrix.h:51
csr_matrix_struct::elementList
ergo_real * elementList
Definition: csr_matrix.h:56
integrals_2el_K_kernel.h
Code for computational kernel for computing the Hartree-Fock exchange matrix K.
integral_info.h
Defines IntegralInfo object, providing the coefficients needed for integral evaluation.
MMLimitTable::get_max_abs_mm_contrib
ergo_real get_max_abs_mm_contrib(int degree1, const ergo_real *maxMomentVectorNormList1, int degree2, const ergo_real *maxMomentVectorNormList2, ergo_real distance) const
Definition: mm_limit_table.cc:196
ergo_CSR_add_to_element
int ergo_CSR_add_to_element(csr_matrix_struct *csr, int row, int col, ergo_real value)
Definition: csr_matrix.cc:252
abcd_struct::poly_ab_index
int poly_ab_index
Definition: integrals_2el_boxed.cc:54
batch_struct
Definition: organize_distrs.h:103
basis_func_pair_struct::index_inbox_1
int index_inbox_1
Definition: organize_distrs.h:87
basis_func_pair_struct
Definition: organize_distrs.h:82
abcd_struct::poly_cd_index
int poly_cd_index
Definition: integrals_2el_boxed.cc:55
basis_func_pair_struct::index_1
int index_1
Definition: organize_distrs.h:83
abcd_struct::densValue
ergo_real densValue
Definition: integrals_2el_boxed.cc:58
ResultMatContrib
Definition: integrals_2el_utils.h:52
batch_struct::basisFuncForBatchsIndex
int basisFuncForBatchsIndex
Definition: organize_distrs.h:108
integrals_hermite.h
Code for computation of Coulomb integrals of Hermite Gaussians, using the the McMurchie-Davidson sche...
JK::ExchWeights
Definition: integral_info.h:148
abcd_struct
Definition: integrals_2el_boxed.cc:52
JK_contribs_buffer_struct
Definition: integrals_2el_utils.h:85
abcd_struct::idx2
int idx2
Definition: integrals_2el_boxed.cc:57
distr_org_struct::basisFuncPairList
std::vector< basis_func_pair_struct > basisFuncPairList
Definition: organize_distrs.h:126
distr_org_struct::basisFuncListForBatchs_map
std::vector< int > basisFuncListForBatchs_map
Definition: organize_distrs.h:128
get_K_contribs_from_2_interacting_boxes
int get_K_contribs_from_2_interacting_boxes(const IntegralInfo &integralInfo, const JK::ExchWeights &CAM_params, int maxNoOfMonomials, csr_matrix_struct *result_K_CSR_shared, ResultMatContrib *resultMatContrib, const csr_matrix_struct *dens_CSR, int symmetryFlag, const distr_org_struct &distr_org_struct_1, const distr_org_struct &distr_org_struct_2, int interactionWithSelf, ergo_real threshold, JK_contribs_buffer_struct *bufferStructPtr, int use_multipole_screening_for_clusters, ergo_real boxDistance)
Definition: integrals_2el_K_kernel.cc:96
do_summedIntegralList_contribs_self
void do_summedIntegralList_contribs_self(const i_j_val_struct *conv_mat_1_sp, int conv_mat_1_sp_nnz, const i_j_val_struct *conv_mat_2_sp, int conv_mat_2_sp_nnz, int noOfMonomials_1, int noOfMonomials_2, const ergo_real *primitiveIntegralList, int noOfBasisFuncPairs_1, int noOfBasisFuncPairs_2, ergo_real *summedIntegralList)
Definition: integrals_2el_util_funcs.cc:339
csr_matrix_struct::columnIndexList
int * columnIndexList
Definition: csr_matrix.h:57
organize_distrs.h
Code for organizing a given set of primitive Gaussian distributions (typically coming from basis func...
cluster_struct::nmax
int nmax
Definition: organize_distrs.h:73
JK_contribs_buffer_struct::partial_dmat_1
ergo_real * partial_dmat_1
Definition: integrals_2el_utils.h:89
distance
static ergo_real distance(const ergo_real *a, const ergo_real *b)
Coomputes distance between two points, they do not need to be of the Vector3D type.
Definition: dft_common.cc:526
csr_matrix_struct::rowList
csr_matrix_row_struct * rowList
Definition: csr_matrix.h:55
K_CSR_shared_access_mutex
pthread_mutex_t K_CSR_shared_access_mutex
Definition: integrals_2el_K_kernel.cc:43
distr_org_struct::spMatElementList
std::vector< i_j_val_struct > spMatElementList
Definition: organize_distrs.h:130
batch_struct::clusterStartIndex
int clusterStartIndex
Definition: organize_distrs.h:104
basis_func_pair_struct::index_1_mod
int index_1_mod
Definition: organize_distrs.h:85
batch_struct::noOfClusters
int noOfClusters
Definition: organize_distrs.h:105
JK_contribs_buffer_struct::partial_K_1
ergo_real * partial_K_1
Definition: integrals_2el_utils.h:91
distr_group_struct::exponent
ergo_real exponent
Definition: organize_distrs.h:56
JK_contribs_buffer_struct::primitiveIntegralList
ergo_real * primitiveIntegralList
Definition: integrals_2el_utils.h:87
batch_struct::noOfBasisFuncPairs
int noOfBasisFuncPairs
Definition: organize_distrs.h:106
i_j_val_struct
Definition: simple_sparse_mat.h:42
do_summedIntegralList_contribs_std
void do_summedIntegralList_contribs_std(const i_j_val_struct *conv_mat_1_sp, int conv_mat_1_sp_nnz, const i_j_val_struct *conv_mat_2_sp, int conv_mat_2_sp_nnz, int noOfMonomials_1, int noOfMonomials_2, const ergo_real *primitiveIntegralList, int noOfBasisFuncPairs_1, int noOfBasisFuncPairs_2, ergo_real *summedIntegralList)
Definition: integrals_2el_util_funcs.cc:81
batch_struct::basisFuncForBatchCount
int basisFuncForBatchCount
Definition: organize_distrs.h:109
pitopow52
#define pitopow52
Definition: pi.h:59
cluster_struct::groupStartIndex
int groupStartIndex
Definition: organize_distrs.h:75